GENERAL INFO

Title: 000061645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 N 4 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -488.033124967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0153 6.4153 -5.7054 8.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7650 -51.5328 -50.9748 0.0365 0.0361 1.0821

JOB |

Energies

Energy Value Units
SCF Done: -488.033160537 Eh
Zero-point correction 0.132863 Eh
Thermal correction to Energy 0.142468 Eh
Thermal correction to Enthalpy 0.143413 Eh
Thermal correction to Gibbs Free Energy 0.097766 Eh
Sum of electronic and zero-point Energies -487.900297 Eh
Sum of electronic and thermal Energies -487.890692 Eh
Sum of electronic and thermal Enthalpies -487.889748 Eh
Sum of electronic and thermal Free Energies -487.935395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0195 -8.2433 -2.3994 8.5854

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7644 -53.4546 -50.0411 0.0145 -0.0523 -0.2986

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